@MOLECULE 109374020 40 41 1 SMALL USER_CHARGES @ATOM 1 S1 -0.9418 3.1073 -0.5862 S 1 noname -0.0457 2 O1 -1.2496 4.7894 -0.6714 O.3 1 noname -0.1486 3 O2 -2.2660 2.3478 -0.0926 O.2 1 noname -0.1687 4 O3 -0.4784 2.5625 -2.0208 O.2 1 noname -0.1687 5 C1 2.7702 2.6397 1.1295 C.2 1 noname -0.0143 6 C2 1.0086 2.4434 2.9115 C.2 1 noname -0.0201 7 C3 2.4022 2.4317 2.5099 C.2 1 noname -0.0142 8 C4 4.1378 2.6695 0.4825 C.3 1 noname 0.0162 9 C5 0.6579 2.2340 4.2931 C.2 1 noname -0.0392 10 C6 -0.7278 2.2190 4.8464 C.3 1 noname 0.0136 11 C7 1.7229 2.8541 0.1919 C.2 1 noname 0.0239 12 C8 0.0277 2.6633 1.9208 C.2 1 noname 0.0275 13 C9 0.3669 2.8640 0.5729 C.2 1 noname 0.0302 14 C10 3.3570 2.2095 3.5401 C.2 1 noname -0.0489 15 C11 1.6786 2.0216 5.2433 C.2 1 noname -0.0591 16 C12 5.5169 2.4832 1.1556 C.3 1 noname -0.0587 17 C13 4.0992 1.8809 -0.8280 C.3 1 noname -0.0587 18 C14 3.0318 2.0082 4.8737 C.2 1 noname -0.0574 19 C15 -1.2801 0.7929 4.8001 C.3 1 noname -0.0587 20 C16 -0.7037 2.7098 6.2953 C.3 1 noname -0.0587 21 H1 4.1718 3.6802 0.0758 H 1 noname 0.0346 22 H2 -1.3637 2.8744 4.2513 H 1 noname 0.0346 23 H3 1.9061 3.0093 -0.8189 H 1 noname 0.0643 24 H4 -0.9729 2.6789 2.1562 H 1 noname 0.0646 25 H5 4.3533 2.1792 3.3924 H 1 noname 0.0629 26 H6 1.5082 1.8669 6.2414 H 1 noname 0.0625 27 H7 5.0844 1.9024 -1.2941 H 1 noname 0.0236 28 H8 6.3019 2.5624 0.4035 H 1 noname 0.0236 29 H9 5.6593 3.2550 1.9120 H 1 noname 0.0236 30 H10 5.5620 1.5009 1.6258 H 1 noname 0.0236 31 H11 3.3690 2.3303 -1.5011 H 1 noname 0.0236 32 H12 3.8168 0.8484 -0.6227 H 1 noname 0.0236 33 H13 -1.7160 2.6989 6.6995 H 1 noname 0.0236 34 H14 -0.3102 3.7258 6.3283 H 1 noname 0.0236 35 H15 -2.2923 0.7820 5.2042 H 1 noname 0.0236 36 H16 -1.2972 0.4433 3.7678 H 1 noname 0.0236 37 H17 -0.6442 0.1375 5.3952 H 1 noname 0.0236 38 H18 -0.0678 2.0544 6.8904 H 1 noname 0.0236 39 H19 3.7821 1.8549 5.5553 H 1 noname 0.0622 40 H20 -1.9661 4.9579 -1.3185 H 1 noname 0.2388 @BOND 1 1 2 1 2 1 3 2 3 1 4 2 4 1 13 1 5 2 40 1 6 5 7 1 7 5 8 1 8 5 11 2 9 6 7 2 10 6 9 1 11 6 12 1 12 7 14 1 13 8 16 1 14 8 17 1 15 8 21 1 16 9 10 1 17 9 15 2 18 10 19 1 19 10 20 1 20 10 22 1 21 11 13 1 22 11 23 1 23 12 13 2 24 12 24 1 25 14 18 2 26 14 25 1 27 15 18 1 28 15 26 1 29 16 28 1 30 16 29 1 31 16 30 1 32 17 27 1 33 17 31 1 34 17 32 1 35 18 39 1 36 19 35 1 37 19 36 1 38 19 37 1 39 20 33 1 40 20 34 1 41 20 38 1 @SUBSTRUCTURE 1 noname 1